4-(4-chlorophenoxy)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 667308
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(cn(nc1)C)C(NC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)OC1(CCNCC1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-13(14-11-21-23(2)12-14)22-17(24)18(7-9-20-10-8-18)25-16-5-3-15(19)4-6-16/h3-6,11-13,20H,7-10H2,1-2H3,(H,22,24)
• InChIKey: RJSIBNLOUZDRIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[1-(1-methylpyrazol-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.545227
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.432079
• LogD (pH = 7.4): -0.42118958
• Log P: 1.7551495
• 摩尔折射率: 108.2605 cm^3
• 极化性: 37.781044 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.12
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 5